8016-2457 Screening compound: 6-ethyl-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-4-one

8016-2457 Screening compound: 6-ethyl-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-4-one
8016-2457 Screening compound: 6-ethyl-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-2457
6-ethyl-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-4-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8016-2457

Molecular Formula

C11H13N3O2S (C11 H13 N3 O2 S)

Compound Name

6-ethyl-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d][1,2,3]triazin-4-one

IUPAC name

12-ethyl-12-methyl-11-oxa-8-thia-456-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CCC(C)(C1)OCc2c1c(C(NN=N1)=O)c1s2

InChI

InChI=1S/C11H13N3O2S/c1-3-11(2)4-6-7(5-16-11)17-10-8(6)9(15)12-14-13-10/h3-5H2,1-2H3,(H,12,13,15)/t11-/m0/s1

InChI Key

AMBYPVREKFZHBJ-NSHDSACASA-N

MDL Number (MFCD)

MFCD05854976

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

251.31

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.341

Distribution Coefficient, logD

2.323

Water Solubility, LogSw

-2.30

Polar Surface Area

57.751

Acid Dissociation Constant (pKa)

8.79

Base Dissociation Constant (pKb)

0.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.54

8016-2457 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-2457 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-2457?
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What is the minimum amount of 8016-2457 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-2457
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-2457
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8016-2457 available by request